REMARK Name = BDB009634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.779 -0.833 -0.758 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.825 -0.267 0.128 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -3.144 -0.035 -0.664 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.927 0.905 -1.856 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.540 0.799 -2.516 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.723 2.062 -2.143 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.682 -0.402 -2.080 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.142 -0.864 -2.871 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.107 -1.125 1.369 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.648 -2.418 1.264 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.914 -3.176 2.406 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.644 -2.647 3.665 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.971 -3.580 5.073 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.111 -1.367 3.793 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.845 -0.609 2.650 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -4.313 0.479 0.174 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -5.527 -0.228 0.181 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -6.601 0.221 0.950 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -8.077 -0.664 0.951 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.488 1.378 1.716 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.292 2.094 1.712 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.212 1.649 0.945 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.388 -1.549 -0.158 0.00 0.00 +0.090 C BRANCH 23 25 ATOM 24 C LIG 1 0.754 -3.506 -1.877 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.424 -3.066 -0.461 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.764 -0.848 -0.400 0.00 0.00 +0.107 C BRANCH 26 27 ATOM 27 N LIG 1 1.771 0.581 0.000 0.00 0.00 -0.298 NA ATOM 28 C LIG 1 1.911 0.769 1.461 0.00 0.00 +0.101 C ATOM 29 C LIG 1 3.311 0.477 2.044 0.00 0.00 +0.124 C ATOM 30 N LIG 1 4.366 1.257 1.317 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 4.279 0.995 -0.156 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.863 1.319 -0.673 0.00 0.00 +0.101 C BRANCH 30 33 ATOM 33 S LIG 1 5.924 1.063 1.998 0.00 0.00 +0.035 S ATOM 34 O LIG 1 6.583 -0.014 1.289 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 5.756 1.003 3.435 0.00 0.00 -0.158 OA BRANCH 33 36 ATOM 36 C LIG 1 6.931 2.554 1.746 0.00 0.00 +0.148 C ATOM 37 C LIG 1 7.372 2.816 0.333 0.00 0.00 +0.029 C ATOM 38 C LIG 1 6.306 3.674 0.963 0.00 0.00 +0.029 C ENDBRANCH 33 36 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -1.683 0.795 -4.063 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.161 -0.495 -4.686 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -2.036 -0.792 -5.864 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.837 -1.311 -3.860 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.041 -2.083 -4.431 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11